4-(ethenoxymethyl)-4-methylthiane

C9H16OS — CID 176603770

IUPAC4-(ethenoxymethyl)-4-methylthiane
SMILESC=COCC1(C)CCSCC1
InChIInChI=1S/C9H16OS/c1-3-10-8-9(2)4-6-11-7-5-9/h3H,1,4-8H2,2H3
InChIKeyDKVWYMAEXZQNCJ-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.68
Rot. Bonds3

About 4-(ethenoxymethyl)-4-methylthiane

4-(ethenoxymethyl)-4-methylthiane (PubChem CID 176603770) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 4-(ethenoxymethyl)-4-methylthiane.

Molecular Properties

Compound Name4-(ethenoxymethyl)-4-methylthiane
PubChem CID176603770
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name4-(ethenoxymethyl)-4-methylthiane
SMILESC=COCC1(C)CCSCC1
InChIInChI=1S/C9H16OS/c1-3-10-8-9(2)4-6-11-7-5-9/h3H,1,4-8H2,2H3
InChIKeyDKVWYMAEXZQNCJ-UHFFFAOYSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

5,5-Diethyl-2-propan-2-yl-1,3-oxathiane
CID 21417749
4-Ethyl-4-(ethylsulfanylmethyl)oxane
CID 156522247
4-Methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602960
4-Ethyl-4-(2-methylprop-1-enoxymethyl)thiane
CID 176603000
4-(Ethenoxymethyl)thiane
CID 176603153
3-(Ethenoxymethyl)-3-ethylthiane
CID 176603344
4-(Ethenoxymethyl)-4-ethylthiane
CID 176603389
4-(Ethenoxymethyl)-4-methylthiane 1-oxide
CID 176603579
4-(Ethenoxymethyl)-4-ethylthiane 1-oxide
CID 176603590
4-(3-Ethenoxypropyl)-4-ethylthiane
CID 176603754
4-methyl-4-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603809
4-(2-Ethenoxyethyl)-4-methylthiane 1-oxide
CID 176603860

Frequently Asked Questions

What is the IUPAC name of 4-(ethenoxymethyl)-4-methylthiane?
The IUPAC name of 4-(ethenoxymethyl)-4-methylthiane (CID 176603770) is 4-(ethenoxymethyl)-4-methylthiane.
What is the SMILES notation for 4-(ethenoxymethyl)-4-methylthiane?
The canonical SMILES for 4-(ethenoxymethyl)-4-methylthiane is C=COCC1(C)CCSCC1.
What is the InChIKey of 4-(ethenoxymethyl)-4-methylthiane?
The InChIKey is DKVWYMAEXZQNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-10-8-9(2)4-6-11-7-5-9/h3H,1,4-8H2,2H3.
What are the key properties of 4-(ethenoxymethyl)-4-methylthiane?
4-(ethenoxymethyl)-4-methylthiane has a molecular weight of 172.29 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethenoxymethyl)-4-methylthiane is sourced from PubChem (CID 176603770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).